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Thyrsiferol

PubChem CID: 10984902

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Compound Synonyms Thyrsiferol, 66873-39-0, (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol, 2,5-Furandimethanol, alpha2-(3-(6-(5-bromotetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)octahydro-8a-methylpyrano(3,2-b)pyran-2-yl)-3-hydroxybutyl)tetrahydro-alpha5,alpha5,2-trimethyl-, (2R-(2alpha(S*(S*(2R*,5R*))),4abeta,6alpha(2S*,5R*),8aalpha))-, (1R,4S)-4-((2S,4aR,6R,8aS)-2-((2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano(3,2-b)pyran-6-yl)-1-((2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)pentane-1,4-diol, (1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol, (1S,4S)-4-((2R,4aS,6R,8aR)-2-((2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano(3,2-b)pyran-6-yl)-1-((2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)pentane-1,4-diol, CHEMBL2272771, SCHEMBL12084163
Topological Polar Surface Area 97.6
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 852.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
Prediction Hob 0.0
Xlogp 3.6
Molecular Formula C30H53BrO7
Prediction Swissadme 0.0
Inchi Key IFHPYSVGNHWKDY-JXHBSGSUSA-N
Fcsp3 1.0
Logs -4.077
Rotatable Bond Count 7.0
Logd 3.613
Compound Name Thyrsiferol
Prediction Hob Swissadme 0.0
Exact Mass 604.297
Formal Charge 0.0
Monoisotopic Mass 604.297
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 605.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -5.432536200000003
Inchi InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1
Smiles C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@](C)(CC[C@@H]([C@]3(CC[C@@H](O3)C(C)(C)O)C)O)O)[C@@]4(CC[C@H](C(O4)(C)C)Br)C
Nring 4.0
Defined Bond Stereocenter Count 0.0